Program PWSCF v.5.4.0 starts on 22Mar2017 at 0:29:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 54 45 12 2590 1941 280 Max 55 46 13 2599 1964 287 Sum 3953 3281 889 186863 140329 20377 bravais-lattice index = 14 lattice parameter (alat) = 12.3777 a.u. unit-cell volume = 1896.3583 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.377705 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) Na 9.00 22.98980 Na( 1.00) 12 Sym. Ops. (no inversion) found ( 9 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 G_7 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 186863 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 140329 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.25 Mb ( 498, 164) NL pseudopotentials 1.37 Mb ( 249, 360) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2599) G-vector shells 0.01 Mb ( 708) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.98 Mb ( 498, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 1.80 Mb ( 360, 2, 164) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 135.97479, renormalised to 136.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 total cpu time spent up to now is 29.1 secs total energy = -878.66426611 Ry Harris-Foulkes estimate = -889.46487448 Ry estimated scf accuracy < 14.38698684 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 45.2 secs total energy = -882.08606665 Ry Harris-Foulkes estimate = -886.17996999 Ry estimated scf accuracy < 7.47796212 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-03, avg # of iterations = 3.2 total cpu time spent up to now is 57.6 secs total energy = -883.50012391 Ry Harris-Foulkes estimate = -883.52126060 Ry estimated scf accuracy < 0.07296612 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-05, avg # of iterations = 5.3 total cpu time spent up to now is 79.8 secs total energy = -883.77873504 Ry Harris-Foulkes estimate = -883.81820553 Ry estimated scf accuracy < 0.09317502 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-05, avg # of iterations = 2.5 total cpu time spent up to now is 90.7 secs total energy = -883.78419642 Ry Harris-Foulkes estimate = -883.78777062 Ry estimated scf accuracy < 0.01023354 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-06, avg # of iterations = 4.5 total cpu time spent up to now is 104.8 secs total energy = -883.78679268 Ry Harris-Foulkes estimate = -883.78702251 Ry estimated scf accuracy < 0.00054689 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-07, avg # of iterations = 5.7 total cpu time spent up to now is 121.9 secs total energy = -883.78710094 Ry Harris-Foulkes estimate = -883.78711887 Ry estimated scf accuracy < 0.00004150 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-08, avg # of iterations = 4.0 total cpu time spent up to now is 135.2 secs total energy = -883.78711146 Ry Harris-Foulkes estimate = -883.78711232 Ry estimated scf accuracy < 0.00000140 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 4.0 total cpu time spent up to now is 152.3 secs total energy = -883.78711235 Ry Harris-Foulkes estimate = -883.78711244 Ry estimated scf accuracy < 0.00000019 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 2.6 total cpu time spent up to now is 162.1 secs total energy = -883.78711237 Ry Harris-Foulkes estimate = -883.78711237 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.59E-12, avg # of iterations = 4.0 total cpu time spent up to now is 178.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17557 PWs) bands (ev): -46.8167 -46.8167 -46.8164 -46.8164 -46.8164 -46.8164 -46.8164 -46.8164 -33.9209 -33.9209 -33.9073 -33.9073 -33.9073 -33.9073 -33.9073 -33.9073 -25.4394 -25.4394 -25.4302 -25.4302 -25.4302 -25.4302 -25.4232 -25.4232 -25.3392 -25.3392 -25.3392 -25.3392 -25.3277 -25.3277 -25.3277 -25.3277 -18.8623 -18.8623 -18.8621 -18.8621 -18.8621 -18.8621 -18.8584 -18.8584 -18.6920 -18.6920 -18.6903 -18.6903 -18.6903 -18.6903 -18.6903 -18.6903 -18.6734 -18.6734 -18.6734 -18.6734 -18.6692 -18.6692 -18.6692 -18.6692 -14.0877 -14.0877 -14.0875 -14.0875 -14.0875 -14.0875 -14.0041 -14.0041 -9.8572 -9.8572 -9.8566 -9.8566 -9.8566 -9.8566 -9.7673 -9.7673 -9.7661 -9.7661 -9.7661 -9.7661 -9.6780 -9.6780 -9.6780 -9.6780 -6.2782 -6.2782 -6.0797 -6.0797 -6.0797 -6.0797 -6.0757 -6.0757 -5.9701 -5.9701 -5.9701 -5.9701 -5.9552 -5.9552 -5.9536 -5.9536 -5.9536 -5.9536 -5.6375 -5.6375 -5.6297 -5.6297 -5.6297 -5.6297 -4.1982 -4.1982 -4.1797 -4.1797 -4.1797 -4.1797 -4.1787 -4.1787 -4.1553 -4.1553 -4.1553 -4.1553 -4.0440 -4.0440 -4.0440 -4.0440 1.0390 1.0390 1.2973 1.2973 1.2973 1.2973 1.2974 1.2974 4.9712 4.9712 6.7419 6.7419 6.7419 6.7419 6.7430 6.7430 8.1609 8.1609 8.1635 8.1635 8.1635 8.1635 10.0987 10.0987 10.7913 10.7913 10.7926 10.7926 10.7926 10.7926 11.5044 11.5044 11.5048 11.5048 11.5048 11.5048 11.8557 11.8558 11.8599 11.8599 11.8599 11.8602 12.0605 12.0605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 17480 PWs) bands (ev): -46.8166 -46.8166 -46.8164 -46.8164 -46.8164 -46.8164 -46.8163 -46.8163 -33.9194 -33.9194 -33.9109 -33.9109 -33.9068 -33.9068 -33.9057 -33.9057 -25.4416 -25.4360 -25.4351 -25.4300 -25.4297 -25.4256 -25.4255 -25.4228 -25.3427 -25.3421 -25.3346 -25.3338 -25.3294 -25.3294 -25.3275 -25.3272 -18.8628 -18.8626 -18.8625 -18.8620 -18.8612 -18.8610 -18.8587 -18.8587 -18.6927 -18.6917 -18.6910 -18.6908 -18.6905 -18.6902 -18.6895 -18.6892 -18.6742 -18.6740 -18.6720 -18.6719 -18.6697 -18.6695 -18.6694 -18.6693 -14.0986 -14.0982 -14.0913 -14.0910 -14.0653 -14.0651 -14.0135 -14.0133 -9.8656 -9.8652 -9.8594 -9.8594 -9.8391 -9.8390 -9.7805 -9.7804 -9.7550 -9.7543 -9.7491 -9.7485 -9.6914 -9.6913 -9.6879 -9.6877 -6.2152 -6.2140 -6.0918 -6.0887 -6.0592 -6.0583 -6.0525 -6.0496 -6.0041 -6.0002 -5.9860 -5.9850 -5.9801 -5.9785 -5.9289 -5.9282 -5.9281 -5.9265 -5.7901 -5.7847 -5.6146 -5.6115 -5.5609 -5.5560 -4.2697 -4.2542 -4.2481 -4.2339 -4.2283 -4.2146 -4.2111 -4.1968 -4.0947 -4.0884 -4.0775 -4.0717 -4.0387 -4.0309 -4.0260 -4.0173 1.0682 1.0684 1.2309 1.2312 1.3052 1.3053 1.3252 1.3253 5.1219 5.1220 6.2257 6.2260 6.7603 6.7604 6.7952 6.7958 7.9636 7.9658 8.1416 8.1422 9.0698 9.0702 10.0249 10.0256 10.3454 10.3470 10.6009 10.6015 10.8459 10.8463 11.0552 11.0561 11.1092 11.1112 11.5607 11.5612 11.6583 11.6608 11.9995 12.0003 12.2524 12.2532 12.3519 12.3521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 17496 PWs) bands (ev): -46.8166 -46.8166 -46.8166 -46.8166 -46.8163 -46.8163 -46.8163 -46.8163 -33.9155 -33.9155 -33.9155 -33.9155 -33.9059 -33.9059 -33.9059 -33.9059 -25.4404 -25.4404 -25.4311 -25.4311 -25.4283 -25.4283 -25.4236 -25.4236 -25.3433 -25.3433 -25.3303 -25.3303 -25.3300 -25.3300 -25.3292 -25.3292 -18.8629 -18.8629 -18.8623 -18.8623 -18.8599 -18.8599 -18.8598 -18.8598 -18.6926 -18.6926 -18.6909 -18.6909 -18.6904 -18.6904 -18.6890 -18.6890 -18.6743 -18.6743 -18.6707 -18.6707 -18.6702 -18.6702 -18.6700 -18.6700 -14.0978 -14.0978 -14.0974 -14.0974 -14.0373 -14.0373 -14.0370 -14.0370 -9.8647 -9.8647 -9.8645 -9.8645 -9.8110 -9.8110 -9.8109 -9.8109 -9.7233 -9.7233 -9.7230 -9.7230 -9.7154 -9.7154 -9.7151 -9.7151 -6.1065 -6.1065 -6.1012 -6.1012 -6.0243 -6.0243 -6.0199 -6.0199 -6.0192 -6.0192 -6.0185 -6.0185 -5.9669 -5.9669 -5.9594 -5.9594 -5.9137 -5.9137 -5.9115 -5.9115 -5.5721 -5.5721 -5.5676 -5.5676 -4.2798 -4.2798 -4.2658 -4.2658 -4.2578 -4.2578 -4.2410 -4.2410 -4.0461 -4.0461 -4.0312 -4.0312 -4.0277 -4.0277 -4.0171 -4.0171 1.1431 1.1431 1.1434 1.1434 1.3210 1.3210 1.3212 1.3212 5.5622 5.5622 5.5623 5.5623 6.7906 6.7906 6.7910 6.7910 8.0569 8.0569 8.0584 8.0584 10.0149 10.0149 10.0173 10.0173 10.1511 10.1511 10.1516 10.1516 10.6228 10.6228 10.6230 10.6230 11.2644 11.2644 11.2669 11.2669 11.8558 11.8558 11.8573 11.8573 12.4622 12.4623 12.4638 12.4639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 17591 PWs) bands (ev): -46.8166 -46.8166 -46.8165 -46.8165 -46.8164 -46.8164 -46.8164 -46.8164 -33.9181 -33.9181 -33.9118 -33.9118 -33.9073 -33.9073 -33.9057 -33.9057 -25.4415 -25.4361 -25.4340 -25.4338 -25.4273 -25.4268 -25.4246 -25.4230 -25.3426 -25.3422 -25.3340 -25.3333 -25.3301 -25.3298 -25.3269 -25.3267 -18.8629 -18.8629 -18.8623 -18.8621 -18.8611 -18.8608 -18.8592 -18.8592 -18.6929 -18.6920 -18.6916 -18.6912 -18.6904 -18.6899 -18.6894 -18.6891 -18.6742 -18.6741 -18.6717 -18.6717 -18.6703 -18.6702 -18.6695 -18.6693 -14.0993 -14.0990 -14.0890 -14.0890 -14.0599 -14.0599 -14.0217 -14.0214 -9.8663 -9.8660 -9.8645 -9.8641 -9.8238 -9.8234 -9.7689 -9.7689 -9.7636 -9.7632 -9.7423 -9.7421 -9.7028 -9.7027 -9.6971 -9.6970 -6.1599 -6.1590 -6.0892 -6.0849 -6.0448 -6.0418 -6.0370 -6.0353 -6.0259 -6.0250 -5.9954 -5.9928 -5.9588 -5.9581 -5.9409 -5.9408 -5.9178 -5.9170 -5.8209 -5.8147 -5.6433 -5.6431 -5.5606 -5.5580 -4.3312 -4.3257 -4.3250 -4.3201 -4.1541 -4.1529 -4.1378 -4.1356 -4.1224 -4.1217 -4.1009 -4.0996 -4.0065 -4.0033 -3.9988 -3.9945 1.0933 1.0936 1.2148 1.2149 1.2954 1.2954 1.3249 1.3251 5.2641 5.2643 6.2431 6.2435 6.3677 6.3685 6.7021 6.7030 8.0195 8.0214 8.4373 8.4381 9.2287 9.2297 9.9524 9.9549 10.0592 10.0604 10.6811 10.6815 10.8840 10.8852 10.9332 10.9353 11.0148 11.0151 11.5571 11.5581 11.6353 11.6377 11.9503 11.9520 12.0701 12.0721 12.5203 12.5208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 17620 PWs) bands (ev): -46.8166 -46.8166 -46.8166 -46.8166 -46.8164 -46.8164 -46.8164 -46.8164 -33.9149 -33.9149 -33.9149 -33.9149 -33.9066 -33.9066 -33.9066 -33.9066 -25.4396 -25.4396 -25.4333 -25.4333 -25.4272 -25.4272 -25.4237 -25.4237 -25.3422 -25.3422 -25.3344 -25.3344 -25.3285 -25.3285 -25.3273 -25.3273 -18.8629 -18.8629 -18.8623 -18.8623 -18.8604 -18.8604 -18.8600 -18.8600 -18.6928 -18.6928 -18.6916 -18.6916 -18.6900 -18.6900 -18.6891 -18.6891 -18.6741 -18.6741 -18.6717 -18.6717 -18.6702 -18.6702 -18.6698 -18.6698 -14.0945 -14.0945 -14.0941 -14.0941 -14.0414 -14.0414 -14.0410 -14.0410 -9.8665 -9.8665 -9.8661 -9.8661 -9.7959 -9.7959 -9.7956 -9.7956 -9.7341 -9.7341 -9.7338 -9.7338 -9.7188 -9.7188 -9.7186 -9.7186 -6.0871 -6.0871 -6.0807 -6.0807 -6.0419 -6.0419 -6.0382 -6.0382 -5.9937 -5.9937 -5.9917 -5.9917 -5.9435 -5.9435 -5.9384 -5.9384 -5.9207 -5.9207 -5.9165 -5.9165 -5.6103 -5.6103 -5.6063 -5.6063 -4.3620 -4.3620 -4.3589 -4.3589 -4.1573 -4.1573 -4.1524 -4.1524 -4.0911 -4.0911 -4.0859 -4.0859 -3.9872 -3.9872 -3.9835 -3.9835 1.1552 1.1552 1.1555 1.1555 1.3084 1.3084 1.3086 1.3086 5.6784 5.6784 5.6789 5.6789 6.4935 6.4935 6.4945 6.4945 8.2845 8.2845 8.2859 8.2859 9.6961 9.6961 9.6975 9.6975 10.2653 10.2653 10.2668 10.2668 10.7486 10.7486 10.7499 10.7499 11.2752 11.2752 11.2782 11.2782 11.8542 11.8542 11.8566 11.8567 12.3331 12.3331 12.3344 12.3345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 17564 PWs) bands (ev): -46.8165 -46.8165 -46.8165 -46.8165 -46.8164 -46.8164 -46.8164 -46.8164 -33.9141 -33.9141 -33.9141 -33.9141 -33.9073 -33.9073 -33.9073 -33.9073 -25.4371 -25.4371 -25.4371 -25.4371 -25.4250 -25.4250 -25.4250 -25.4250 -25.3389 -25.3389 -25.3389 -25.3389 -25.3270 -25.3270 -25.3270 -25.3270 -18.8624 -18.8624 -18.8624 -18.8624 -18.8603 -18.8603 -18.8603 -18.8603 -18.6924 -18.6924 -18.6924 -18.6924 -18.6893 -18.6893 -18.6893 -18.6893 -18.6731 -18.6731 -18.6731 -18.6731 -18.6698 -18.6698 -18.6698 -18.6698 -14.0903 -14.0903 -14.0903 -14.0903 -14.0458 -14.0458 -14.0458 -14.0458 -9.8669 -9.8669 -9.8669 -9.8669 -9.7717 -9.7717 -9.7717 -9.7717 -9.7544 -9.7544 -9.7544 -9.7544 -9.7223 -9.7223 -9.7223 -9.7223 -6.0633 -6.0633 -6.0633 -6.0633 -6.0551 -6.0551 -6.0551 -6.0551 -5.9596 -5.9596 -5.9596 -5.9596 -5.9436 -5.9436 -5.9436 -5.9436 -5.8970 -5.8970 -5.8970 -5.8970 -5.6600 -5.6600 -5.6600 -5.6600 -4.3980 -4.3980 -4.3980 -4.3980 -4.1234 -4.1234 -4.1234 -4.1234 -4.1005 -4.1005 -4.1005 -4.1005 -3.9728 -3.9728 -3.9728 -3.9728 1.1700 1.1700 1.1700 1.1700 1.2936 1.2936 1.2936 1.2936 5.9690 5.9690 5.9690 5.9690 6.0656 6.0656 6.0656 6.0656 8.5086 8.5086 8.5086 8.5086 9.4636 9.4636 9.4636 9.4636 10.2715 10.2715 10.2715 10.2715 10.6450 10.6450 10.6450 10.6450 11.7426 11.7427 11.7427 11.7427 11.7713 11.7713 11.7713 11.7713 12.3693 12.3693 12.3693 12.3693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 17551 PWs) bands (ev): -46.8166 -46.8166 -46.8165 -46.8165 -46.8164 -46.8164 -46.8164 -46.8164 -33.9169 -33.9169 -33.9120 -33.9120 -33.9079 -33.9079 -33.9061 -33.9061 -25.4414 -25.4371 -25.4342 -25.4322 -25.4283 -25.4272 -25.4239 -25.4233 -25.3424 -25.3414 -25.3334 -25.3328 -25.3328 -25.3304 -25.3266 -25.3248 -18.8629 -18.8626 -18.8621 -18.8620 -18.8610 -18.8609 -18.8595 -18.8595 -18.6931 -18.6926 -18.6913 -18.6908 -18.6906 -18.6896 -18.6894 -18.6890 -18.6742 -18.6738 -18.6716 -18.6714 -18.6711 -18.6705 -18.6695 -18.6690 -14.0973 -14.0970 -14.0859 -14.0857 -14.0590 -14.0589 -14.0292 -14.0288 -9.8644 -9.8639 -9.8633 -9.8630 -9.8130 -9.8126 -9.7718 -9.7717 -9.7584 -9.7578 -9.7423 -9.7421 -9.7155 -9.7154 -9.7019 -9.7018 -6.1081 -6.1075 -6.0830 -6.0777 -6.0388 -6.0375 -6.0357 -6.0351 -6.0140 -6.0099 -6.0004 -5.9984 -5.9516 -5.9506 -5.9460 -5.9439 -5.9189 -5.9185 -5.8314 -5.8237 -5.6723 -5.6707 -5.5814 -5.5795 -4.3747 -4.3687 -4.3440 -4.3352 -4.1922 -4.1728 -4.1717 -4.1642 -4.1017 -4.0931 -4.0434 -4.0370 -4.0194 -4.0040 -3.9689 -3.9684 1.1158 1.1162 1.2110 1.2110 1.2837 1.2838 1.3173 1.3174 5.3949 5.3952 6.2487 6.2488 6.3180 6.3183 6.4148 6.4149 8.1210 8.1223 8.5636 8.5644 9.0208 9.0211 9.6964 9.6971 10.4318 10.4328 10.4574 10.4576 10.7212 10.7222 11.2185 11.2199 11.2647 11.2657 11.5164 11.5166 11.7963 11.7974 12.1110 12.1131 12.1842 12.1860 12.2560 12.2585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 17546 PWs) bands (ev): -46.8165 -46.8165 -46.8165 -46.8165 -46.8164 -46.8164 -46.8164 -46.8164 -33.9141 -33.9141 -33.9141 -33.9141 -33.9073 -33.9073 -33.9073 -33.9073 -25.4399 -25.4399 -25.4326 -25.4326 -25.4278 -25.4278 -25.4239 -25.4239 -25.3412 -25.3412 -25.3345 -25.3345 -25.3313 -25.3313 -25.3249 -25.3249 -18.8626 -18.8626 -18.8621 -18.8621 -18.8605 -18.8605 -18.8602 -18.8602 -18.6931 -18.6931 -18.6912 -18.6912 -18.6899 -18.6899 -18.6891 -18.6891 -18.6738 -18.6738 -18.6717 -18.6717 -18.6710 -18.6710 -18.6692 -18.6692 -14.0901 -14.0901 -14.0897 -14.0897 -14.0464 -14.0464 -14.0461 -14.0461 -9.8616 -9.8616 -9.8613 -9.8613 -9.7917 -9.7917 -9.7913 -9.7913 -9.7425 -9.7425 -9.7422 -9.7422 -9.7201 -9.7201 -9.7199 -9.7199 -6.0701 -6.0701 -6.0639 -6.0639 -6.0241 -6.0241 -6.0225 -6.0225 -6.0005 -6.0005 -5.9957 -5.9957 -5.9349 -5.9349 -5.9303 -5.9303 -5.9143 -5.9143 -5.9079 -5.9079 -5.6463 -5.6463 -5.6425 -5.6425 -4.3825 -4.3825 -4.3762 -4.3762 -4.2066 -4.2066 -4.1949 -4.1949 -4.0493 -4.0493 -4.0413 -4.0413 -3.9740 -3.9740 -3.9688 -3.9688 1.1693 1.1693 1.1696 1.1696 1.2941 1.2941 1.2943 1.2943 5.7715 5.7715 5.7721 5.7721 6.3443 6.3443 6.3450 6.3450 8.3314 8.3314 8.3324 8.3324 9.2720 9.2720 9.2737 9.2737 10.5181 10.5181 10.5201 10.5201 11.0094 11.0094 11.0108 11.0108 11.3508 11.3508 11.3525 11.3525 12.0130 12.0130 12.0152 12.0152 12.5750 12.5752 12.5756 12.5757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 17512 PWs) bands (ev): -46.8165 -46.8165 -46.8165 -46.8165 -46.8164 -46.8164 -46.8164 -46.8164 -33.9131 -33.9131 -33.9131 -33.9131 -33.9083 -33.9083 -33.9083 -33.9083 -25.4400 -25.4400 -25.4326 -25.4326 -25.4269 -25.4269 -25.4250 -25.4250 -25.3388 -25.3388 -25.3371 -25.3371 -25.3315 -25.3315 -25.3238 -25.3238 -18.8621 -18.8621 -18.8620 -18.8620 -18.8607 -18.8607 -18.8605 -18.8605 -18.6933 -18.6933 -18.6910 -18.6910 -18.6896 -18.6896 -18.6893 -18.6893 -18.6730 -18.6730 -18.6726 -18.6726 -18.6710 -18.6710 -18.6690 -18.6690 -14.0843 -14.0843 -14.0840 -14.0840 -14.0528 -14.0528 -14.0525 -14.0525 -9.8554 -9.8554 -9.8553 -9.8553 -9.7892 -9.7892 -9.7892 -9.7892 -9.7476 -9.7476 -9.7475 -9.7475 -9.7237 -9.7237 -9.7236 -9.7236 -6.0485 -6.0485 -6.0476 -6.0476 -6.0351 -6.0351 -6.0327 -6.0327 -5.9686 -5.9686 -5.9680 -5.9680 -5.9479 -5.9479 -5.9467 -5.9467 -5.8757 -5.8757 -5.8725 -5.8725 -5.6981 -5.6981 -5.6966 -5.6966 -4.3959 -4.3959 -4.3897 -4.3897 -4.2407 -4.2407 -4.2310 -4.2310 -4.0181 -4.0181 -4.0092 -4.0092 -3.9659 -3.9659 -3.9576 -3.9576 1.1879 1.1879 1.1881 1.1881 1.2754 1.2754 1.2756 1.2756 5.9950 5.9950 5.9951 5.9951 6.0656 6.0656 6.0659 6.0659 8.4432 8.4432 8.4435 8.4435 8.9374 8.9374 8.9376 8.9376 10.7594 10.7594 10.7602 10.7602 10.8273 10.8273 10.8275 10.8276 11.9354 11.9354 11.9360 11.9360 12.1190 12.1190 12.1198 12.1198 12.4861 12.4861 12.4871 12.4871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 17592 PWs) bands (ev): -46.8165 -46.8165 -46.8165 -46.8165 -46.8165 -46.8165 -46.8165 -46.8165 -33.9108 -33.9108 -33.9108 -33.9108 -33.9108 -33.9108 -33.9108 -33.9108 -25.4410 -25.4410 -25.4280 -25.4280 -25.4280 -25.4280 -25.4280 -25.4280 -25.3360 -25.3360 -25.3360 -25.3360 -25.3360 -25.3360 -25.3227 -25.3227 -18.8615 -18.8615 -18.8615 -18.8615 -18.8615 -18.8615 -18.8612 -18.8612 -18.6938 -18.6938 -18.6899 -18.6899 -18.6899 -18.6899 -18.6899 -18.6899 -18.6724 -18.6724 -18.6724 -18.6724 -18.6724 -18.6724 -18.6689 -18.6689 -14.0693 -14.0693 -14.0685 -14.0685 -14.0685 -14.0685 -14.0685 -14.0685 -9.8251 -9.8251 -9.8248 -9.8248 -9.8248 -9.8248 -9.8248 -9.8248 -9.7333 -9.7333 -9.7333 -9.7333 -9.7333 -9.7333 -9.7333 -9.7333 -6.0279 -6.0279 -6.0279 -6.0279 -6.0279 -6.0279 -6.0247 -6.0247 -5.9607 -5.9607 -5.9607 -5.9607 -5.9607 -5.9607 -5.9566 -5.9566 -5.7983 -5.7983 -5.7916 -5.7916 -5.7916 -5.7916 -5.7916 -5.7916 -4.3560 -4.3560 -4.3384 -4.3384 -4.3384 -4.3384 -4.3384 -4.3384 -3.9685 -3.9685 -3.9685 -3.9685 -3.9685 -3.9685 -3.9490 -3.9490 1.2312 1.2312 1.2318 1.2318 1.2318 1.2318 1.2318 1.2318 6.0434 6.0434 6.0440 6.0440 6.0440 6.0440 6.0440 6.0440 8.5059 8.5059 8.5066 8.5066 8.5066 8.5066 8.5066 8.5066 10.9273 10.9273 10.9289 10.9289 10.9289 10.9289 10.9289 10.9289 12.6902 12.6902 12.6902 12.6902 12.6903 12.6914 12.6921 12.7393 12.7395 12.7446 12.7455 12.7455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2500 ( 17620 PWs) bands (ev): -46.8166 -46.8166 -46.8166 -46.8166 -46.8164 -46.8164 -46.8164 -46.8164 -33.9149 -33.9149 -33.9149 -33.9149 -33.9066 -33.9066 -33.9066 -33.9066 -25.4396 -25.4396 -25.4333 -25.4333 -25.4272 -25.4272 -25.4237 -25.4237 -25.3422 -25.3422 -25.3344 -25.3344 -25.3286 -25.3286 -25.3273 -25.3273 -18.8628 -18.8628 -18.8624 -18.8624 -18.8602 -18.8602 -18.8601 -18.8601 -18.6927 -18.6927 -18.6917 -18.6917 -18.6899 -18.6899 -18.6891 -18.6891 -18.6741 -18.6741 -18.6716 -18.6716 -18.6705 -18.6705 -18.6696 -18.6696 -14.0945 -14.0945 -14.0941 -14.0941 -14.0414 -14.0414 -14.0411 -14.0411 -9.8665 -9.8665 -9.8662 -9.8662 -9.7958 -9.7958 -9.7956 -9.7956 -9.7344 -9.7344 -9.7341 -9.7341 -9.7186 -9.7186 -9.7185 -9.7185 -6.0891 -6.0891 -6.0825 -6.0825 -6.0368 -6.0368 -6.0318 -6.0318 -5.9984 -5.9984 -5.9954 -5.9954 -5.9431 -5.9431 -5.9356 -5.9356 -5.9212 -5.9212 -5.9190 -5.9190 -5.6101 -5.6101 -5.6059 -5.6059 -4.3609 -4.3609 -4.3584 -4.3584 -4.1629 -4.1629 -4.1586 -4.1586 -4.0841 -4.0841 -4.0790 -4.0790 -3.9889 -3.9889 -3.9857 -3.9857 1.1552 1.1552 1.1555 1.1555 1.3084 1.3084 1.3086 1.3086 5.6780 5.6780 5.6787 5.6787 6.4945 6.4945 6.4955 6.4955 8.2820 8.2820 8.2834 8.2834 9.7236 9.7236 9.7256 9.7256 10.1637 10.1637 10.1657 10.1657 10.9369 10.9369 10.9390 10.9390 11.1863 11.1863 11.1876 11.1876 11.7881 11.7881 11.7898 11.7898 12.4101 12.4101 12.4128 12.4128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.1837 ev ! total energy = -883.78711238 Ry Harris-Foulkes estimate = -883.78711238 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -923.85553971 Ry hartree contribution = 512.82161813 Ry xc contribution = -210.90253128 Ry ewald contribution = -261.85065951 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file NaClO3.save init_run : 7.97s CPU 4.56s WALL ( 1 calls) electrons : 227.78s CPU 171.52s WALL ( 1 calls) Called by init_run: wfcinit : 6.84s CPU 3.88s WALL ( 1 calls) potinit : 0.16s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 188.70s CPU 150.62s WALL ( 11 calls) sum_band : 35.12s CPU 18.70s WALL ( 11 calls) v_of_rho : 0.22s CPU 0.11s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.20s CPU 0.10s WALL ( 12 calls) newd : 3.53s CPU 1.98s WALL ( 12 calls) mix_rho : 0.25s CPU 0.13s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.23s WALL ( 253 calls) cegterg : 184.07s CPU 148.20s WALL ( 121 calls) Called by sum_band: sum_band:bec : 2.92s CPU 1.48s WALL ( 121 calls) addusdens : 1.16s CPU 0.74s WALL ( 11 calls) Called by *egterg: h_psi : 115.88s CPU 82.64s WALL ( 621 calls) s_psi : 8.31s CPU 6.66s WALL ( 621 calls) g_psi : 0.10s CPU 0.13s WALL ( 489 calls) cdiaghg : 43.45s CPU 42.44s WALL ( 610 calls) cegterg:over : 7.36s CPU 7.40s WALL ( 489 calls) cegterg:upda : 6.14s CPU 5.60s WALL ( 489 calls) cegterg:last : 2.41s CPU 2.39s WALL ( 136 calls) cdiaghg:chol : 1.71s CPU 1.73s WALL ( 610 calls) cdiaghg:inve : 1.47s CPU 1.39s WALL ( 610 calls) cdiaghg:para : 3.12s CPU 3.13s WALL ( 1220 calls) Called by h_psi: h_psi:vloc : 97.70s CPU 69.00s WALL ( 621 calls) h_psi:vnl : 17.92s CPU 13.44s WALL ( 621 calls) add_vuspsi : 8.71s CPU 6.55s WALL ( 621 calls) General routines calbec : 14.53s CPU 9.58s WALL ( 742 calls) fft : 0.91s CPU 0.49s WALL ( 356 calls) ffts : 0.15s CPU 0.09s WALL ( 92 calls) fftw : 118.72s CPU 79.72s WALL ( 280928 calls) interpolate : 0.28s CPU 0.15s WALL ( 92 calls) Parallel routines fft_scatter : 81.88s CPU 58.46s WALL ( 281376 calls) PWSCF : 4m 4.47s CPU 3m 6.66s WALL This run was terminated on: 0:33: 2 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=